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Dissertations / Theses on the topic 'Ab initio computations'

Author: Grafiati

Published: 22 February 2025

Last updated: 19 July 2025

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1

Huntress, Mark. "An Analysis of Artificial Rhodopsin Mimics Using Multiconfigurational Ab Initio Computations." Bowling Green State University / OhioLINK, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1339875459.

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2

Kang, Kisuk. "Designing new electrode materials for energy devices by integrating ab initio computations with experiments." Thesis, Massachusetts Institute of Technology, 2006. http://hdl.handle.net/1721.1/36213.

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Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Materials Science and Engineering, 2006.<br>Includes bibliographical references (p. 152-161).<br>Utilization of Ni2+/Ni4+ double redox couple in electrochemical reactions has been tested as a way to gauge useful properties such as high capacity in electrode materials. The feasibility of a Ni2+/Ni4+ active redox couple is confirmed in a new layered electrode material, Lio.gNi045Ti5502. First principles calculations combined with experiments show that the degree of cation disordering in the material arising from both synthesis cond

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3

Colin, Aristide. "Design and magnetic behavior of redox-switchable polynuclear complexes." Electronic Thesis or Diss., université Paris-Saclay, 2024. http://www.theses.fr/2024UPASF093.

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Parmi la vaste classe des complexes de coordination moléculaire, certains composés présentent des propriétés magnétiques, pour un environnement de coordination approprié. Par exemple, ces propriétés incluent le comportement de molécule aimant, lorsque qu'il y a une barrière d'énergie à l'inversion de l'aimantation, ou des propriétés de bit quantique lorsque la dégénérescence de l'état fondamental est complètement levée. Combiner ces propriétés magnétiques avec d'autres, comme la luminescence ou la commutabilité magnétique dans des matériaux multifonctionnels est particulièrement intéressant. E

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4

Wetzel, Thiele Lee. "Ab initio computational studies." Thesis, Georgia Institute of Technology, 1993. http://hdl.handle.net/1853/26023.

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5

Mintz, Benjamin. "Reducing the Computational Cost of Ab Initio Methods." Thesis, University of North Texas, 2008. https://digital.library.unt.edu/ark:/67531/metadc9061/.

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In recent years, advances in computer technology combined with new ab initio computational methods have allowed for dramatic improvement in the prediction of energetic properties. Unfortunately, even with these advances, the extensive computational cost, in terms of computer time, memory, and disk space of the sophisticated methods required to achieve chemical accuracy - defined as 1 kcal/mol from reliable experimental data effectively - limits the size of molecules [i.e. less than 10-15 non-hydrogen atoms] that can be studied. Several schemes were explored to help reduce the computational co

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6

Mintz, Benjamin Wilson Angela K. "Reducing the computational cost of Ab Initio methods." [Denton, Tex.] : University of North Texas, 2008. http://digital.library.unt.edu/permalink/meta-dc-9061.

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7

Temelso, Berhane. "Computation of Molecular Properties at the Ab Initio Limit." Diss., Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/14638.

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The accuracy of a quantum chemical calculation inherently depends on the ability to account for the completeness of the one- and n-particle spaces. The size of the basis set used can be systematically increased until it reaches the complete one-particle basis set limit (CBS) while the n-particle space approaches its exact full conﬁguration interaction (FCI) limit by following a hierarchy of electron correlation methods developed over the last seventy years. If extremely high accuracy is desired, properly correcting for very small effects such as those resulting the Born-Oppenheimer approximati

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8

Schmidt, am Busch Marcel. "Ab initio computation of pKa values and redox potentials." [S.l.] : [s.n.], 2006. http://www.diss.fu-berlin.de/2006/122/index.html.

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9

Monari, Antonio <1976&gt. "Ab initio computation of electric properties and intermolecular forces." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2007. http://amsdottorato.unibo.it/468/1/tesi.pdf.

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10

Monari, Antonio <1976&gt. "Ab initio computation of electric properties and intermolecular forces." Doctoral thesis, Alma Mater Studiorum - Università di Bologna, 2007. http://amsdottorato.unibo.it/468/.

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11

Parra, Farré Genís. "Computational identification of genes: ab initio and comparative approaches." Doctoral thesis, Universitat Pompeu Fabra, 2004. http://hdl.handle.net/10803/7082.

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El trabajo que aquí se presenta, estudia el reconocimiento de las señales que delimitan y definen los genes que codifican para proteínas, así como su aplicabilidad en los programas de predicción de genes. La tesis que aquí se presenta, también explora la utilitzación de la genómica comparativa para mejorar la identificación de genes en diferentes especies simultaniamente. También se explica el desarrollo de dos programas de predicción computacional de genes: geneid y sgp2. El programa geneid identifica los genes codificados en una secuencia anónima de DNA basandose en sus propiedades intrínsec

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12

Li, Zheng. "Accelerating Catalyst Discovery via Ab Initio Machine Learning." Diss., Virginia Tech, 2019. http://hdl.handle.net/10919/95915.

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In recent decades, machine learning techniques have received an explosion of interest in the domain of high-throughput materials discovery, which is largely attributed to the fastgrowing development of quantum-chemical methods and learning algorithms. Nevertheless, machine learning for catalysis is still at its initial stage due to our insufficient knowledge of the structure-property relationships. In this regard, we demonstrate a holistic machine-learning framework as surrogate models for the expensive density functional theory to facilitate the discovery of high-performance catalysts. The fr

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13

Lawrence, A. Raelene. "A computational investigation of inorganic systems using ab initio methods /." free to MU campus, to others for purchase, 2000. http://wwwlib.umi.com/cr/mo/fullcit?p9998495.

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14

Herrero, Saboya Gabriela. "Les défauts dans le silicium : revisiter les modèles théoriques pour guider les calculs ab initio." Thesis, Toulouse 3, 2020. http://www.theses.fr/2020TOU30239.

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Dans cette thèse, nous décrivons l'effet des défauts localisés sur les propriétés électroniques du silicium. Après 60 ans de production industrielle de dispositifs à base de silicium, on pourrait s'attendre à ce que tous les caractéristiques de ce matériau soient parfaitement comprises, surtout si l'on considère que la fabrication des transistors actuels à l'échelle du nanomètre nécessite une précision quasi atomique. Cependant, en conséquence directe de cette miniaturisation extrême, la création accidentelle d'un seul défaut peut suffire à modifier les propriétés électroniques souhaitées de l

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15

Lima, Filipe Camargo Dalmatti Alves. "Modelagem ab initio da interação proteína-carboidrato." Universidade de São Paulo, 2010. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-21102010-110913/.

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A Frutalina é uma proteína tetramérica ligante de carboidratos obtida através de sementes Artocarpus incisa. Os interesses biomédicos da Frutalina estão em sua alta afnidade de ligação por carboidratos presentes em algumas células tumorais específicas. Até agora, nenhum estudo teórico computacional foi realizado para investigar as características de ligação da Frutalina. Neste trabalho, através de um estudo multidisciplinar, investigamos as propriedades de ligação e óticas da Frutalina com carboidratos. Utilizamos um modelo-corte teórico, considerando apenas o sítio ativo de ligação com o car

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16

Sun, Weiwei. "Ab initio study of transition metal carbides and actinide compounds." Doctoral thesis, KTH, Materialteknologi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-158005.

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Two classes of materials are investigated using ab intio methods based on density functional theory. The structural properties, electronic structure and thermodynamic properties of binary and ternary transition metal carbides are discussed in details. In addition, two actinide compounds will be presented. A new actinide monoxide, ThO, is predicted to be stable under pressure, and the weakly correlated UN is investigated as regards to its magnetic properties and electronic structure. The atomic and electronic structures of various types of single defects in TiC such as vacancies, interstitial d

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17

Heady, Lucy Clare. "Inhibiting CDK2 : a computational study with ab-initio and classical methods." Thesis, University of Cambridge, 2006. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.613729.

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18

Moha, Verena [Verfasser]. "Computational chemistry of supramolecular systems : ab initio and DFT studies / Verena Moha." Aachen : Hochschulbibliothek der Rheinisch-Westfälischen Technischen Hochschule Aachen, 2012. http://d-nb.info/1027607667/34.

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19

Jain, Deepak. "An ab initio study of defects in solids using parallel computational methods." Thesis, University of Newcastle Upon Tyne, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.360240.

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20

Richard, Ryan. "Increasing the computational efficiency of ab initio methods with generalized many-body expansions." The Ohio State University, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=osu1385570237.

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21

Srepusharawoot, Pornjuk. "Computational Studies of Hydrogen Storage Materials : Physisorbed and Chemisorbed Systems." Doctoral thesis, Uppsala universitet, Materialteori, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-132875.

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This thesis deals with first-principles calculations based on density functional theory to investigate hydrogen storage related properties in various high-surface area materials and the ground state crystal structures in alkaline earth dicarbide systems. High-surface area materials have been shown to be very promising for hydrogen storage applications owing to them containing numerous hydrogen adsorption sites and good kinetics for adsorption/desorption. However, one disadvantage of these materials is their very weak interaction with adsorbed hydrogen molecules. Hence, for any feasible applica

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22

Adriaanse, Christopher John. "Computation of adiabatic and vertical ionisation energies of aqueous anions using ab initio molecular dynamics." Thesis, University of Cambridge, 2011. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.609155.

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23

Camur, Yakup. "A Computational Study On Nitrotriazine Derivatives." Master's thesis, METU, 2008. http://etd.lib.metu.edu.tr/upload/12609362/index.pdf.

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In this study, all possible mono, di and trinitro-substituted triazine compounds as potential candidates for high energy density materials (HEDMs) have been investigated by using quantum chemical treatment. Computational chemistry is a valuable tool for estimating the potential candidates for high energy density materials. Geometric features and electronic structures of these nitro-substituted triazines have been systematically studied using ab initio and density functional theory (DFT, B3LYP) at the level of 6-31G(d,p), 6-31+G(d,p), 6-311G(d,p), 6-311+G(d,p), cc-pVDZ. Detonation performance

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24

Asiri, Yazeed. "Ab Initio and Semi-Empirical Calculations of Cyanoligated Rhodium Dimer Complexs." Digital Commons @ East Tennessee State University, 2017. https://dc.etsu.edu/etd/3177.

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Molecular modeling, using both ab initio and semi-empirical methods has been undertaken for a series of dirhodium complexes in order to improve the understanding of the nature of the chemical bonding in this class of homogeneous catalysts. These complexes, with carboxylamidate and carboxylate ligands, are extremely functional metal catalysts used in the synthesis of pharmaceuticals and agrochemicals. The X-ray crystallography shows anomalies in the bond angles that have potential impact on understanding the catalysis. To resolve these issues, minimum energy structures of several examples (e.g.

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25

Laury, Marie L. "Accurate and Reliable Prediction of Energetic and Spectroscopic Properties Via Electronic Structure Methods." Thesis, University of North Texas, 2013. https://digital.library.unt.edu/ark:/67531/metadc500071/.

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Computational chemistry has led to the greater understanding of the molecular world, from the interaction of molecules, to the composition of molecular species and materials. Of the families of computational chemistry approaches available, the main families of electronic structure methods that are capable of accurate and/or reliable predictions of energetic, structural, and spectroscopic properties are ab initio methods and density functional theory (DFT). The focus of this dissertation is to improve the accuracy of predictions and computational efficiency (with respect to memory, disk space,

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26

South, Christopher James. "Quantum Chemistry Calculations of Energetic and Spectroscopic Properties of p- and f-Block Molecules." Thesis, University of North Texas, 2016. https://digital.library.unt.edu/ark:/67531/metadc862830/.

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Quantum chemical methods have been used to model a variety of p- and f-block chemical species to gain insight about their energetic and spectroscopic properties. As well, the studies have provided understanding about the utility of the quantum mechanical approaches employed for the third-row and lanthanide species. The multireference ab initio correlation consistent Composite Approach (MR-ccCA) was utilized to predict dissociation energies for main group third-row molecular species, achieving energies within 1 kcal mol-1 on average from those of experiment and providing the first demonstrati

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27

Lai, Jinfeng. "Models of chemical structure and dynamics via nuclear magnetic resonance and ab initio computational chemistry." Diss., [Riverside, Calif.] : University of California, Riverside, 2009. http://proquest.umi.com/pqdweb?index=0&did=1899476641&SrchMode=2&sid=1&Fmt=2&VInst=PROD&VType=PQD&RQT=309&VName=PQD&TS=1269360290&clientId=48051.

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Thesis (Ph. D.)--University of California, Riverside, 2009.<br>Includes abstract. Available via ProQuest Digital Dissertations. Title from first page of PDF file (viewed March 10, 2010). Includes bibliographical references. Also issued in print.

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28

Brommer, Karl Daniel. "Ab initio study of the Si(111)-(7x7) surface reconstruction : a challenge for massively parallel computation." Thesis, Massachusetts Institute of Technology, 1993. http://hdl.handle.net/1721.1/12658.

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29

Tarazona, Vasquez Francisco. "Computational study of the complexation of metal ion precursors in dendritic polymers." [College Station, Tex. : Texas A&M University, 2007. http://hdl.handle.net/1969.1/ETD-TAMU-2459.

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30

Paulla, Kirti Kant K. "Computational Modeling of Nanosensors Based on Graphene Nanoribbons Including Electron-Phonon Effects." Wright State University / OhioLINK, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=wright1377374382.

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31

Sale, Matthew John. "Computational and Experimental Studies of Magnetism in Melilites." Thesis, The University of Sydney, 2019. http://hdl.handle.net/2123/20879.

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The melilite class of materials offers many avenues for research into magnetic interactions. The melilite crystal structure has the chemical formula A2BC2D7 and can accommodate many different elements on the A-, B-, C- and D-sites. For compounds with magnetic transition metal atoms on the B-site, the layered nature of the material produces a nearly two dimensional magnetic sub-lattice. Also, due to the non-centrosymmetric space group which is found in several versions of this structure, multiferroic ordering and magnetoelectric coupling can be observed. Our literature review of the melilite cl

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32

DE, VICO LUCA. "Biological Photoreceptors as Models for the Computer Design of Light Driven Molecular Rotors." Doctoral thesis, Università di Siena, 2005. http://hdl.handle.net/11365/1006844.

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This thesis represents a step towards the detailed comprehension of the photoisomerization processes and their exploitation. State-of-the-art ab initio quantum chemical calculations will be used to achieve various objectives. When a molecule undergoes an excitation to an higher electronic energy level, one of the main features to study is the way followed by the molecule to relax back on the electronic fundamental state. This implies the computation of the molecular structures where radiationless deactivation is most probable: conical intersections and singlet/triplet crossings. Such crossings

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33

Sangiovanni, Davide G. "Transition Metal Nitrides : Alloy Design and Surface Transport Properties using Ab-initio and Classical Computational Methods." Doctoral thesis, Linköpings universitet, Tunnfilmsfysik, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-91379.

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Enhanced toughness in brittle ceramic materials, such as transition metal nitrides (TMN), is achieved by optimizing the occupancy of shear-sensitive metallic electronic-states. This is the major result of my theoretical research, aimed to solve an inherent long-standing problem for hard ceramic protective coatings: brittleness. High hardness, in combination with high toughness, is thus one of the most desired mechanical/physical properties in modern coatings. A significant part of this PhD Thesis is dedicated to the density functional theory (DFT) calculations carried out to understand the ele

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34

Flores, Livas José. "Computational and experimental studies of sp3-materials at high pressure." Thesis, Lyon 1, 2012. http://www.theses.fr/2012LYO10127.

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Nous présentons des études expérimentales et théoriques de disiliciures alcalino-terreux, le disilane (Si2H6) et du carbone à haute pression. Nous étudions les disiliciures et en particulier le cas d’une phase plane de BaSI2 qui a une structure hexagonale avec des liaisons sp3 entre les atomes de silicium. Cet environnement électronique conduit à un gaufrage de feuilles du silicium. Nous démontrons alors une amélioration de la température de transition supraconductrice de 6 à 8.9 K lorsque les couches de silicium s’aplanissent dans cette structure. Des calculs ab initio basés sur DFT ont guidé

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35

Parab, Prajakta Rajaram [Verfasser]. "Computational Chemical Kinetics of Biofuel Combustion Using Ab-Initio Methods and Statistical Rate Theories / Prajakta Rajaram Parab." Aachen : Shaker, 2018. http://d-nb.info/1161299246/34.

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36

Hetzer, Georg. "Multipolnäherungen für lokale Korrelationsverfahren." [S.l.] : Universität Stuttgart , Fakultät Chemie , Institut für Theoretische Chemie, 2000. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB8733291.

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37

Kumar, Ashutosh. "Computation Assisted Study of Silicon Carbide: A Potential Candidate Material for Radiation Detector Devices." The Ohio State University, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=osu1376960400.

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38

Takatani, Tait. "Truth and tractability: compromising between accuracy and computational cost in quantum computational chemistry methods for noncovalent interactions and metal-salen catalysis." Diss., Georgia Institute of Technology, 2010. http://hdl.handle.net/1853/34764.

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Computational chemists are concerned about two aspects when choosing between the myriad of theoretical methodologies: the accuracy (the "truth") and the computational cost (the tractability). Among the least expensive methods are the Hartree-Fock (HF), density functional theory (DFT), and second-order Moller-Plesset perturbation theory (MP2) methods. While each of these methods yield excellent results in many cases, the inadequate inclusion of certain types of electron correlation (either high-orders or nondynamical) can produce erroneous results. The compromise for the computation of noncov

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39

Fernandez, Garcia Guglielmo. "Lanthanide-based SMMs : from molecular properties to surface grafting exploiting multi-level ab initio techniques." Thesis, Rennes 1, 2017. http://www.theses.fr/2017REN1S171/document.

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Cette thèse de doctorat a été réalisée en cotutelle entre les Universités de Rennes 1 en France et de Florence en Italie. L’objectif de ce travail est tout d’abord de rationaliser les propriétés inter- et intramoléculaires de molécules-aimants (Single Molecule Magnet – SMM) à base d’ions lanthanides (“partie moléculaire”) et puis leur évolution une fois absorbé sur surface (''partie sur surface''). Ces deux aspects ont été examinés dans un cadre théorique et computationnel, en utilisant différentes techniques multi-niveaux, de periodic Density Functional Theory (pDFT) en utilisant une approche

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40

Santos, Leonardo Sabino dos. "Um estudo ab-initio de propriedades estruturais e mecânicas de nanofios de óxido de magnésio." Universidade de São Paulo, 2009. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-03052010-100505/.

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Nanofios são estruturas em forma de fio com diâmetros da ordem de nanômetros. Estas estruturas têm sido bastante estudadas ultimamente, pois prometem aplicações tecnológicas na área de eletrônica e sensores. Neste trabalho, foram estudados nanofios finos de oxido de magnésio (MgO) com diâmetros de até 2 nm, utilizando cálculos ab-initio baseados na Teoria do Funcional da Densidade com uma base de ondas planas. No total foram estudados 12 fios, com diferentes tamanhos e formas. Entre os resultados obtidos, leis de escala são propostas para relacionar as propriedades dos nanofios com o inverso d

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41

Mak, Lora. "Computational approaches to protein structure and function : from 'Ab Initio' electronic structure calculations to 3D molecular structure description and comparison." Thesis, University of East Anglia, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.443086.

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42

Eleno, Luiz Tadeu Fernandes. "Dados empíricos e ab initio no método CALPHAD: os sistemas Fe-Cr-Mo-C e Nb-Ni-Si." Universidade de São Paulo, 2012. http://www.teses.usp.br/teses/disponiveis/3/3133/tde-05122012-165651/.

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O objetivo do presente projeto é a combinação de abordagens experimentais e teóricas para o desenvolvimento de bancos de dados termodinâmicos, visando o modelamento de aços e ligas de alto desempenho. Entre esses materiais estão as superligas fundidas por centrifugação para aplicações em fornos de reforma e pirólise, bem como aços-ferramenta reforçados por fases intermetálicas. Os métodos teóricos mencionados correspondem à combinação de cálculos de estrutura eletrônica e modelamento termodinâmico em temperaturas finitas, através do protocolo Calphad. Esta metodologia vem sendo aplicada com su

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43

Gaiotti, Sebastiano <1993&gt. "Modeling and analysis of the (H2C2)n(HCN)m gas-phase clusters by ab initio and DFT computational methods for astrochemical applications." Master's Degree Thesis, Università Ca' Foscari Venezia, 2021. http://hdl.handle.net/10579/20099.

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Among the different purposes of astrochemistry, there is the study of chemical processes in the Interstellar Medium (ISM), and the corresponding reaction pathways that may lead to the formation of biological molecules. Within this framework, in recent years some gas-phase clusters have been investigated since they may constitute the first steps involved in these reaction networks. The study presented in this thesis aims to illustrate different types of clusters involving hydrogen cyanide and acetylene, such molecules present a lot of interesting interactions including Van der Waals and dispers

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44

Vendrusculo, Bruno de Oliveira. "Estudo por dinâmica molecular da transição de fase estrutural de nanotubos de carbono por indução de pressão: um método ab initio." Universidade Federal de Santa Maria, 2012. http://repositorio.ufsm.br/handle/1/9232.

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Conselho Nacional de Desenvolvimento Científico e Tecnológico<br>This work aims to study the computational training of new phases of materials based on carbon nanotubes using as precursor materials. The procedure consists in simulate bundle formed by carbon nanotubes (NTC) (5, 5), (6, 6) and (7, 7) under hydrostatic pressure of 10, 15, 20, 25 and 30 GPa The present study was through the method of ab initio molecular dynamics, as implemented in the SIESTA code. The bundles of nanotubes were studied through a unit cell containing four nanotubes, using the periodic boundary conditions. As a resul

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45

Eklund, Robert. "Computational Analysis of Carbohydrates : Dynamical Properties and Interactions." Doctoral thesis, Stockholm : Department of Organic Chemistry, Stockholm University, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-538.

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46

Zheng, Lixin. "Properties of Liquid Water and Solvated Ions Based on First Principles Calculations." Diss., Temple University Libraries, 2018. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/527565.

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Physics<br>Ph.D.<br>Water is of essential importance for life on earth, yet the physics concerning its various anomalous properties has not been fully illuminated. This thesis is dedicated to the understanding of liquid water from aspects of microscopic structures, dynamics, electronic structures, X-ray absorption spectra, and proton transfer mechanism. This thesis use the computational simulation techniques including density functional theory (DFT), ab initio molecular dynamics (AIMD), and theoretical models for X-ray absorption spectra (XAS) to investigate the dynamics and electronic structu

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47

SOSSO, GABRIELE CESARE. "A neural network potential for the phase change material gete: large scale molecular dynamics simulations with close to ab initio accuracy." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2013. http://hdl.handle.net/10281/40098.

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Phase change materials based on chalcogenide alloys are attracting an increasing interest worldwide due to their ability to undergo reversible and fast transitions between the amorphous and crystalline phases upon heating. This property is exploited in rewritable optical media (CD, DVD, Blu-Ray Discs) and electronic nonvolatile memories of new concept, the Phase Change Memories (PCM). The strong optical and electronic contrast between the crystal and the amorphous allows discriminating between the two phases that correspond to the two bits of binary information zero and one. The material

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48

Parab, Prajakta Rajaram Verfasser], Karl Alexander [Akademischer Betreuer] [Heufer, and Ravi Xavier Filipe [Akademischer Betreuer] Fernandes. "Computational Chemical Kinetics of Biofuel Combustion Using Ab-Initio Methods and Statistical Rate Theories / Prajakta Rajaram Parab ; Karl Alexander Heufer, Ravi Xavier Filipe Fernandes." Aachen : Universitätsbibliothek der RWTH Aachen, 2018. http://d-nb.info/1162503394/34.

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Parab, Prajakta Rajaram [Verfasser], Karl Alexander [Akademischer Betreuer] Heufer, and Ravi Xavier Filipe [Akademischer Betreuer] Fernandes. "Computational Chemical Kinetics of Biofuel Combustion Using Ab-Initio Methods and Statistical Rate Theories / Prajakta Rajaram Parab ; Karl Alexander Heufer, Ravi Xavier Filipe Fernandes." Aachen : Universitätsbibliothek der RWTH Aachen, 2018. http://nbn-resolving.de/urn:nbn:de:101:1-2018071009355498809069.

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Osborn, Tim H. "COMPUTATIONAL DESIGN AND CHARACTERIZATION OF SILICENE NANOSTRUCTURES FOR ELECTRICAL AND THERMAL TRANSPORT APPLICATIONS." Wright State University / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=wright1401712678.

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